PubChemLite - Schembl6442416 (C25H20FN5O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C(=O)NC5=NC=CS5

InChI

InChI=1S/C25H20FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-8,13-14,28H,9-12H2,(H,27,29,33)

InChIKey

WLNDGPAAYPIAQM-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(1,3-thiazol-2-yl)-1H-indole-7-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	506.12928	212.7
[M+Na]+	528.11122	217.7
[M-H]-	504.11472	219.7
[M+NH4]+	523.15582	217.0
[M+K]+	544.08516	211.7
[M+H-H2O]+	488.11926	202.7
[M+HCOO]-	550.12020	220.8
[M+CH3COO]-	564.13585	218.5
[M+Na-2H]-	526.09667	207.5
[M]+	505.12145	211.7
[M]-	505.12255	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.12928

212.7

[M+Na]+

528.11122

217.7

[M-H]-

504.11472

219.7

[M+NH4]+

523.15582

217.0

[M+K]+

544.08516

211.7

[M+H-H2O]+

488.11926

202.7

[M+HCOO]-

550.12020

220.8

[M+CH3COO]-

564.13585

218.5

[M+Na-2H]-

526.09667

207.5

[M]+

505.12145

211.7

[M]-

505.12255

211.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6442416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe